ChemSpider 2D Image | (3S,4S)-9-(2-Chloro-4,5-diethoxybenzyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol | C21H32ClNO5

(3S,4S)-9-(2-Chloro-4,5-diethoxybenzyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

  • Molecular FormulaC21H32ClNO5
  • Average mass413.935 Da
  • Monoisotopic mass413.196899 Da
  • ChemSpider ID71346725

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S,4S)-9-(2-Chlor-4,5-diethoxybenzyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3,4-diol [German] [ACD/IUPAC Name]
(3S,4S)-9-(2-Chloro-4,5-diethoxybenzyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol [ACD/IUPAC Name]
(3S,4S)-9-(2-Chloro-4,5-diéthoxybenzyl)-4-méthyl-1-oxa-9-azaspiro[5.5]undécane-3,4-diol [French] [ACD/IUPAC Name]
1-Oxa-9-azaspiro[5.5]undecane-3,4-diol, 9-[(2-chloro-4,5-diethoxyphenyl)methyl]-4-methyl-, (3S,4S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.3±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 5.04
ACD/KOC (pH 5.5): 24.82
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 252.69
ACD/KOC (pH 7.4): 1245.42
Polar Surface Area: 71 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 328.7±5.0 cm3

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